5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole

C10H9ClN2OS2 — CID 75360653

IUPAC5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole
SMILESClc1nc(SCCOc2ccccc2)ns1
InChIInChI=1S/C10H9ClN2OS2/c11-9-12-10(13-16-9)15-7-6-14-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyNPHBUEIZQPXGMY-UHFFFAOYSA-N
MW272.78 g/mol
LogP3.36
Rot. Bonds5

About 5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole

5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole (PubChem CID 75360653) has the molecular formula C10H9ClN2OS2 and a molecular weight of 272.78 g/mol. Its IUPAC name is 5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole
PubChem CID75360653
Molecular FormulaC10H9ClN2OS2
Molecular Weight272.78 g/mol
Exact Mass271.98
IUPAC Name5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole
SMILESClc1nc(SCCOc2ccccc2)ns1
InChIInChI=1S/C10H9ClN2OS2/c11-9-12-10(13-16-9)15-7-6-14-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyNPHBUEIZQPXGMY-UHFFFAOYSA-N
XLogP3.36
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.78
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole?
The IUPAC name of 5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole (CID 75360653) is 5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole?
The canonical SMILES for 5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole is Clc1nc(SCCOc2ccccc2)ns1.
What is the InChIKey of 5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole?
The InChIKey is NPHBUEIZQPXGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClN2OS2/c11-9-12-10(13-16-9)15-7-6-14-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole?
5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole has a molecular weight of 272.78 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(2-phenoxyethylsulfanyl)-1,2,4-thiadiazole is sourced from PubChem (CID 75360653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).